LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 60.81358888199672 -60.817634141755555 60.817634141755555 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -60.8176 0) to (60.8136 60.8176 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.817634141755555 INF INF units box lattice fcc 4.04525975883 orient x 15 -1 0 orient y 1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.30539 4.30539 4.04526 create_atoms 1 region upper Created 906 atoms group upper type 1 906 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.764983370267808 0 0.3333333333333333 region lower block INF INF -60.817634141755555 0.0 INF INF units box lattice fcc 4.04525975883 orient x 15 1 0 orient y -1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.30539 4.30539 4.04526 create_atoms 2 region lower Created 906 atoms group lower type 2 906 atoms in group lower displace_atoms lower move -6.764983370267808 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 28 atoms, new total = 1784 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.529 | 5.529 | 5.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6059.6946 0 -6059.6946 -2526.191 326 0 -6071.9419 0 -6071.9419 -6647.6948 Loop time of 5.30061 on 1 procs for 326 steps with 1784 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6059.69460196 -6071.9419262 -6071.9419262 Force two-norm initial, final = 8.64836 2.92925e-08 Force max component initial, final = 2.46932 3.85489e-09 Final line search alpha, max atom move = 1 3.85489e-09 Iterations, force evaluations = 326 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2079 | 5.2079 | 5.2079 | 0.0 | 98.25 Neigh | 0.022778 | 0.022778 | 0.022778 | 0.0 | 0.43 Comm | 0.0269 | 0.0269 | 0.0269 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04299 | | | 0.81 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213316 ave 213316 max 213316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213316 Ave neighs/atom = 119.572 Neighbor list builds = 1 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326 0 -6071.9419 0 -6071.9419 -6647.6948 29923.099 1326 0 -6072.2971 0 -6072.2971 -1523.5377 29731.081 Loop time of 17.9547 on 1 procs for 1000 steps with 1784 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6071.9419262 -6072.29710346 -6072.2971038 Force two-norm initial, final = 151.655 0.0807234 Force max component initial, final = 115.919 0.0565846 Final line search alpha, max atom move = 0.114838 0.00649808 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.296 | 17.296 | 17.296 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5436 | | | 3.03 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11296 ave 11296 max 11296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213239 ave 213239 max 213239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213239 Ave neighs/atom = 119.529 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.668 | 5.668 | 5.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6072.2971 0 -6072.2971 -1523.5377 Loop time of 0 on 1 procs for 0 steps with 1784 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11309 ave 11309 max 11309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214240 ave 214240 max 214240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214240 Ave neighs/atom = 120.09 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 5.668 | 5.668 | 5.668 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6072.2971 60.671112 121.63527 4.0287399 -1523.5377 -3.0421427 -4565.2945 -2.276553 -6072.2971 2.5504848 307.2641 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1784 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11309 ave 11309 max 11309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214240 ave 214240 max 214240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254060 ave 254060 max 254060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254060 Ave neighs/atom = 142.41 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_007.6281/energy.out -6072.29710380197 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_007.6281/numatoms.out 1784 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_007.6281/mindistance.out 2.55048478427721 write_dump all cfg output/dump_007.6281/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_007.6281/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:23